3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione

C24H26N2OS2 — CID 54502674

IUPAC3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione
SMILESCCCCN(CCCC)c1ccc2cc(-c3nc4ccccc4s3)c(=S)oc2c1
InChIInChI=1S/C24H26N2OS2/c1-3-5-13-26(14-6-4-2)18-12-11-17-15-19(24(28)27-21(17)16-18)23-25-20-9-7-8-10-22(20)29-23/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyYDNVDIAFASVLSQ-UHFFFAOYSA-N
MW422.62 g/mol
LogP7.85
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione

3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione (PubChem CID 54502674) has the molecular formula C24H26N2OS2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione
PubChem CID54502674
Molecular FormulaC24H26N2OS2
Molecular Weight422.62 g/mol
Exact Mass422.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione
SMILESCCCCN(CCCC)c1ccc2cc(-c3nc4ccccc4s3)c(=S)oc2c1
InChIInChI=1S/C24H26N2OS2/c1-3-5-13-26(14-6-4-2)18-12-11-17-15-19(24(28)27-21(17)16-18)23-25-20-9-7-8-10-22(20)29-23/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyYDNVDIAFASVLSQ-UHFFFAOYSA-N
XLogP7.85
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 22088884
bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol
CID 137148422
3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one
CID 136753014
2-(1,3-benzothiazol-2-yl)-N-butylaniline
CID 83380537
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid
CID 155086976
(10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 126565442
2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157229174

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione (CID 54502674) is 3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione is CCCCN(CCCC)c1ccc2cc(-c3nc4ccccc4s3)c(=S)oc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione?
The InChIKey is YDNVDIAFASVLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS2/c1-3-5-13-26(14-6-4-2)18-12-11-17-15-19(24(28)27-21(17)16-18)23-25-20-9-7-8-10-22(20)29-23/h7-12,15-16H,3-6,13-14H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione?
3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione has a molecular weight of 422.62 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione is sourced from PubChem (CID 54502674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).